[4-chloro-3-[2-[2-[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-(1-methylpiperidin-4-yl)oxyquinolin-2-yl]oxyethylsulfonyl]ethoxy]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol

C51H55Cl2N11O8S — CID 129035485

About [4-chloro-3-[2-[2-[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-(1-methylpiperidin-4-yl)oxyquinolin-2-yl]oxyethylsulfonyl]ethoxy]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol

[4-chloro-3-[2-[2-[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-(1-methylpiperidin-4-yl)oxyquinolin-2-yl]oxyethylsulfonyl]ethoxy]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol (PubChem CID 129035485) has the molecular formula C51H55Cl2N11O8S and a molecular weight of 1053.04 g/mol. Its IUPAC name is [4-chloro-3-[2-[2-[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-(1-methylpiperidin-4-yl)oxyquinolin-2-yl]oxyethylsulfonyl]ethoxy]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol.

Molecular Properties

• Compound Name: [4-chloro-3-[2-[2-[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-(1-methylpiperidin-4-yl)oxyquinolin-2-yl]oxyethylsulfonyl]ethoxy]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
• PubChem CID: 129035485
• Molecular Formula: C51H55Cl2N11O8S
• Molecular Weight: 1053.04 g/mol
• Exact Mass: 1051.33
• IUPAC Name: [4-chloro-3-[2-[2-[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-(1-methylpiperidin-4-yl)oxyquinolin-2-yl]oxyethylsulfonyl]ethoxy]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
• SMILES: COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1OCCS(=O)(=O)CCOc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1OC1CCN(C)CC1
• InChI: InChI=1S/C51H55Cl2N11O8S/c1-29-9-13-38(31(3)56-29)50(65,42-27-54-60-63(42)6)33-11-15-40-36(25-33)44(52)46(48(58-40)69-8)70-21-23-73(67,68)24-22-71-49-47(72-35-17-19-62(5)20-18-35)45(53)37-26-34(12-16-41(37)59-49)51(66,43-28-55-61-64(43)7)39-14-10-30(2)57-32(39)4/h9-16,25-28,35,65-66H,17-24H2,1-8H3
• InChIKey: GCNUSNYHJPHLRC-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 227.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1053.04
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-[2-[2-[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-(1-methylpiperidin-4-yl)oxyquinolin-2-yl]oxyethylsulfonyl]ethoxy]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?

The IUPAC name of [4-chloro-3-[2-[2-[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-(1-methylpiperidin-4-yl)oxyquinolin-2-yl]oxyethylsulfonyl]ethoxy]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol (CID 129035485) is [4-chloro-3-[2-[2-[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-(1-methylpiperidin-4-yl)oxyquinolin-2-yl]oxyethylsulfonyl]ethoxy]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol.

What is the SMILES notation for [4-chloro-3-[2-[2-[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-(1-methylpiperidin-4-yl)oxyquinolin-2-yl]oxyethylsulfonyl]ethoxy]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?

The canonical SMILES for [4-chloro-3-[2-[2-[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-(1-methylpiperidin-4-yl)oxyquinolin-2-yl]oxyethylsulfonyl]ethoxy]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol is COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1OCCS(=O)(=O)CCOc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1OC1CCN(C)CC1.

What is the InChIKey of [4-chloro-3-[2-[2-[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-(1-methylpiperidin-4-yl)oxyquinolin-2-yl]oxyethylsulfonyl]ethoxy]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?

The InChIKey is GCNUSNYHJPHLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H55Cl2N11O8S/c1-29-9-13-38(31(3)56-29)50(65,42-27-54-60-63(42)6)33-11-15-40-36(25-33)44(52)46(48(58-40)69-8)70-21-23-73(67,68)24-22-71-49-47(72-35-17-19-62(5)20-18-35)45(53)37-26-34(12-16-41(37)59-49)51(66,43-28-55-61-64(43)7)39-14-10-30(2)57-32(39)4/h9-16,25-28,35,65-66H,17-24H2,1-8H3.

What are the key properties of [4-chloro-3-[2-[2-[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-(1-methylpiperidin-4-yl)oxyquinolin-2-yl]oxyethylsulfonyl]ethoxy]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol?

[4-chloro-3-[2-[2-[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-(1-methylpiperidin-4-yl)oxyquinolin-2-yl]oxyethylsulfonyl]ethoxy]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol has a molecular weight of 1053.04 g/mol, XLogP of 6.29, 17 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [4-chloro-3-[2-[2-[4-chloro-6-[(2,6-dimethyl-3-pyridinyl)-hydroxy-(3-methyltriazol-4-yl)methyl]-3-(1-methylpiperidin-4-yl)oxyquinolin-2-yl]oxyethylsulfonyl]ethoxy]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol is sourced from PubChem (CID 129035485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).